Molecule

ID:108388

General Information
Structure
MolImage
Molecular Formula
C₈H₇NaO₄
Molecular Mass
190.12855
Exact Mass
190.02420299
Charge
0
InChI
InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,9H,1-2H3;/q;+1/p-1
InChIKey
DSOWAKKSGYUMTF-UHFFFAOYSA-M
Canonic Smiles
CC1=CC(=O)/C(=C(\C)/[O-])/C(=O)O1.[Na+]
Isomeric Smiles
[Na+].CC1=CC(=O)/C(=C(\C)/[O-])/C(=O)O1
Calculated Properties
JChem
Acid pKa
3.1338995
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.8016628
LogD (pH = 7.4)
-2.9188964
Log P
0.5374681
Molar Refractivity
54.2162
Polarizability
15.508504
Polar Surface Area
66.43
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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